N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide

C31H49N5O4 — CID 88939340

IUPACN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(C)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C31H49N5O4/c1-21-8-10-24(11-9-21)28-7-5-6-26(40-28)18-33-23(3)22(2)30(34-20-32)31(37)36-15-12-25(13-16-36)35-27-14-17-39-19-29(27)38-4/h8-10,20,24-29,33,35H,3,5-7,11-19H2,1-2,4H3,(H2,32,34)/b30-22-/t24?,26-,27-,28+,29+/m1/s1
InChIKeyLURUOFLXDYIWGD-ZQAYFFPUSA-N
MW555.76 g/mol
LogP3.20
Rot. Bonds10

About N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88939340) has the molecular formula C31H49N5O4 and a molecular weight of 555.76 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID88939340
Molecular FormulaC31H49N5O4
Molecular Weight555.76 g/mol
Exact Mass555.38
IUPAC NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(C)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C31H49N5O4/c1-21-8-10-24(11-9-21)28-7-5-6-26(40-28)18-33-23(3)22(2)30(34-20-32)31(37)36-15-12-25(13-16-36)35-27-14-17-39-19-29(27)38-4/h8-10,20,24-29,33,35H,3,5-7,11-19H2,1-2,4H3,(H2,32,34)/b30-22-/t24?,26-,27-,28+,29+/m1/s1
InChIKeyLURUOFLXDYIWGD-ZQAYFFPUSA-N
XLogP3.20
TPSA110.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 88939340) is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(NC[C@H]1CCC[C@@H](C2C=CC(C)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is LURUOFLXDYIWGD-ZQAYFFPUSA-N. The full InChI is InChI=1S/C31H49N5O4/c1-21-8-10-24(11-9-21)28-7-5-6-26(40-28)18-33-23(3)22(2)30(34-20-32)31(37)36-15-12-25(13-16-36)35-27-14-17-39-19-29(27)38-4/h8-10,20,24-29,33,35H,3,5-7,11-19H2,1-2,4H3,(H2,32,34)/b30-22-/t24?,26-,27-,28+,29+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 555.76 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88939340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).