tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate

C24H41N7O4 — CID 168833428

IUPACtert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOCCN1CCCN(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N/O)n2)[C@@H](C)C1
InChIInChI=1S/C24H41N7O4/c1-18-17-28(13-14-34-5)7-6-8-31(18)21-16-19(15-20(26-21)22(25)27-33)29-9-11-30(12-10-29)23(32)35-24(2,3)4/h15-16,18,33H,6-14,17H2,1-5H3,(H2,25,27)/t18-/m0/s1
InChIKeyDFRPBOWADBHOLR-SFHVURJKSA-N
MW491.64 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 168833428) has the molecular formula C24H41N7O4 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID168833428
Molecular FormulaC24H41N7O4
Molecular Weight491.64 g/mol
Exact Mass491.32
IUPAC Nametert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOCCN1CCCN(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N/O)n2)[C@@H](C)C1
InChIInChI=1S/C24H41N7O4/c1-18-17-28(13-14-34-5)7-6-8-31(18)21-16-19(15-20(26-21)22(25)27-33)29-9-11-30(12-10-29)23(32)35-24(2,3)4/h15-16,18,33H,6-14,17H2,1-5H3,(H2,25,27)/t18-/m0/s1
InChIKeyDFRPBOWADBHOLR-SFHVURJKSA-N
XLogP1.78
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 168833573
tert-butyl 4-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833409
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
CID 168833454
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
tert-butyl 3-methyl-4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118555257
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate (CID 168833428) is tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate is COCCN1CCCN(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N/O)n2)[C@@H](C)C1.
What is the InChIKey of tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DFRPBOWADBHOLR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H41N7O4/c1-18-17-28(13-14-34-5)7-6-8-31(18)21-16-19(15-20(26-21)22(25)27-33)29-9-11-30(12-10-29)23(32)35-24(2,3)4/h15-16,18,33H,6-14,17H2,1-5H3,(H2,25,27)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 491.64 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168833428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).