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

C31H49ClN6O4S — CID 88939135

IUPACN'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(Cl)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H49ClN6O4S/c1-22(23(2)34-20-28-6-5-7-29(42-28)24-8-10-25(32)11-9-24)30(35-21-33)31(39)38-18-14-27(15-19-38)37-16-12-26(13-17-37)36(3)43(4,40)41/h8,10-11,21,24,26-29,34H,2,5-7,9,12-20H2,1,3-4H3,(H2,33,35)/b30-22-/t24?,28-,29+/m1/s1
InChIKeyPSEBDQMXAPODRD-DRNRTAICSA-N
MW637.29 g/mol
LogP3.33
Rot. Bonds10

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

N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88939135) has the molecular formula C31H49ClN6O4S and a molecular weight of 637.29 g/mol. Its IUPAC name is N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID88939135
Molecular FormulaC31H49ClN6O4S
Molecular Weight637.29 g/mol
Exact Mass636.32
IUPAC NameN'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NC[C@H]1CCC[C@@H](C2C=CC(Cl)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H49ClN6O4S/c1-22(23(2)34-20-28-6-5-7-29(42-28)24-8-10-25(32)11-9-24)30(35-21-33)31(39)38-18-14-27(15-19-38)37-16-12-26(13-17-37)36(3)43(4,40)41/h8,10-11,21,24,26-29,34H,2,5-7,9,12-20H2,1,3-4H3,(H2,33,35)/b30-22-/t24?,28-,29+/m1/s1
InChIKeyPSEBDQMXAPODRD-DRNRTAICSA-N
XLogP3.33
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
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)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-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)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 88939135) is N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(NC[C@H]1CCC[C@@H](C2C=CC(Cl)=CC2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is PSEBDQMXAPODRD-DRNRTAICSA-N. The full InChI is InChI=1S/C31H49ClN6O4S/c1-22(23(2)34-20-28-6-5-7-29(42-28)24-8-10-25(32)11-9-24)30(35-21-33)31(39)38-18-14-27(15-19-38)37-16-12-26(13-17-37)36(3)43(4,40)41/h8,10-11,21,24,26-29,34H,2,5-7,9,12-20H2,1,3-4H3,(H2,33,35)/b30-22-/t24?,28-,29+/m1/s1.
What are the key properties of N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 637.29 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88939135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).