3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate

C75H78N22O6 — CID 172955077

IUPAC3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate
SMILESNc1nccnc1C(=O)NCC1(c2ccccc2)CCNCC1.[C-]#[N+]/N=C(/N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]/N=C(/Oc1ccccc1)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]N=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H25N7O2.C19H22N8O.C17H21N5O.C14H10N2O2/c1-27-31-24(34-20-10-6-3-7-11-20)32-16-12-25(13-17-32,19-8-4-2-5-9-19)18-30-23(33)21-22(26)29-15-14-28-21;1-22-26-18(21)27-11-7-19(8-12-27,14-5-3-2-4-6-14)13-25-17(28)15-16(20)24-10-9-23-15;18-15-14(20-10-11-21-15)16(23)22-12-17(6-8-19-9-7-17)13-4-2-1-3-5-13;1-15-16-14(17-12-8-4-2-5-9-12)18-13-10-6-3-7-11-13/h2-11,14-15H,12-13,16-18H2,(H2,26,29)(H,30,33);2-6,9-10H,7-8,11-13H2,(H2,20,24)(H2,21,26)(H,25,28);1-5,10-11,19H,6-9,12H2,(H2,18,21)(H,22,23);2-11H/b31-24+;;;
InChIKeyAYNLNESUIKPFLR-WDYDTJNOSA-N
MW1383.60 g/mol
LogP8.51
Rot. Bonds15

About 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate

3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate (PubChem CID 172955077) has the molecular formula C75H78N22O6 and a molecular weight of 1383.60 g/mol. Its IUPAC name is 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate.

Molecular Properties

Compound Name3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate
PubChem CID172955077
Molecular FormulaC75H78N22O6
Molecular Weight1383.60 g/mol
Exact Mass1382.65
IUPAC Name3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate
SMILESNc1nccnc1C(=O)NCC1(c2ccccc2)CCNCC1.[C-]#[N+]/N=C(/N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]/N=C(/Oc1ccccc1)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]N=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H25N7O2.C19H22N8O.C17H21N5O.C14H10N2O2/c1-27-31-24(34-20-10-6-3-7-11-20)32-16-12-25(13-17-32,19-8-4-2-5-9-19)18-30-23(33)21-22(26)29-15-14-28-21;1-22-26-18(21)27-11-7-19(8-12-27,14-5-3-2-4-6-14)13-25-17(28)15-16(20)24-10-9-23-15;18-15-14(20-10-11-21-15)16(23)22-12-17(6-8-19-9-7-17)13-4-2-1-3-5-13;1-15-16-14(17-12-8-4-2-5-9-12)18-13-10-6-3-7-11-13/h2-11,14-15H,12-13,16-18H2,(H2,26,29)(H,30,33);2-6,9-10H,7-8,11-13H2,(H2,20,24)(H2,21,26)(H,25,28);1-5,10-11,19H,6-9,12H2,(H2,18,21)(H,22,23);2-11H/b31-24+;;;
InChIKeyAYNLNESUIKPFLR-WDYDTJNOSA-N
XLogP8.51
TPSA365.08 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.60
LogP ≤ 58.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate?
The IUPAC name of 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate (CID 172955077) is 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate.
What is the SMILES notation for 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate?
The canonical SMILES for 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate is Nc1nccnc1C(=O)NCC1(c2ccccc2)CCNCC1.[C-]#[N+]/N=C(/N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]/N=C(/Oc1ccccc1)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.[C-]#[N+]N=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate?
The InChIKey is AYNLNESUIKPFLR-WDYDTJNOSA-N. The full InChI is InChI=1S/C25H25N7O2.C19H22N8O.C17H21N5O.C14H10N2O2/c1-27-31-24(34-20-10-6-3-7-11-20)32-16-12-25(13-17-32,19-8-4-2-5-9-19)18-30-23(33)21-22(26)29-15-14-28-21;1-22-26-18(21)27-11-7-19(8-12-27,14-5-3-2-4-6-14)13-25-17(28)15-16(20)24-10-9-23-15;18-15-14(20-10-11-21-15)16(23)22-12-17(6-8-19-9-7-17)13-4-2-1-3-5-13;1-15-16-14(17-12-8-4-2-5-9-12)18-13-10-6-3-7-11-13/h2-11,14-15H,12-13,16-18H2,(H2,26,29)(H,30,33);2-6,9-10H,7-8,11-13H2,(H2,20,24)(H2,21,26)(H,25,28);1-5,10-11,19H,6-9,12H2,(H2,18,21)(H,22,23);2-11H/b31-24+;;;.
What are the key properties of 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate?
3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate has a molecular weight of 1383.60 g/mol, XLogP of 8.51, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate is sourced from PubChem (CID 172955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).