N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

C34H47N5O2 — CID 68889938

IUPACN-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCOc1ccc2c(c1)CCC(NC(=O)c1ccc(N/C(=N/[C@H]3C[C@@H]4C[C@@H]([C@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc1)C2
InChIInChI=1S/C34H47N5O2/c1-21-20-39(15-14-35-21)33(38-31-19-26-18-30(22(31)2)34(26,3)4)37-27-10-6-23(7-11-27)32(40)36-28-12-8-25-17-29(41-5)13-9-24(25)16-28/h6-7,9-11,13,17,21-22,26,28,30-31,35H,8,12,14-16,18-20H2,1-5H3,(H,36,40)(H,37,38)/t21-,22+,26-,28?,30-,31-/m0/s1
InChIKeyPDILJUKIGNKNGZ-FOMFDVPHSA-N
MW557.78 g/mol
LogP5.11
Rot. Bonds5

About N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (PubChem CID 68889938) has the molecular formula C34H47N5O2 and a molecular weight of 557.78 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
PubChem CID68889938
Molecular FormulaC34H47N5O2
Molecular Weight557.78 g/mol
Exact Mass557.37
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCOc1ccc2c(c1)CCC(NC(=O)c1ccc(N/C(=N/[C@H]3C[C@@H]4C[C@@H]([C@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc1)C2
InChIInChI=1S/C34H47N5O2/c1-21-20-39(15-14-35-21)33(38-31-19-26-18-30(22(31)2)34(26,3)4)37-27-10-6-23(7-11-27)32(40)36-28-12-8-25-17-29(41-5)13-9-24(25)16-28/h6-7,9-11,13,17,21-22,26,28,30-31,35H,8,12,14-16,18-20H2,1-5H3,(H,36,40)(H,37,38)/t21-,22+,26-,28?,30-,31-/m0/s1
InChIKeyPDILJUKIGNKNGZ-FOMFDVPHSA-N
XLogP5.11
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 68889938) is N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is COc1ccc2c(c1)CCC(NC(=O)c1ccc(N/C(=N/[C@H]3C[C@@H]4C[C@@H]([C@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc1)C2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The InChIKey is PDILJUKIGNKNGZ-FOMFDVPHSA-N. The full InChI is InChI=1S/C34H47N5O2/c1-21-20-39(15-14-35-21)33(38-31-19-26-18-30(22(31)2)34(26,3)4)37-27-10-6-23(7-11-27)32(40)36-28-12-8-25-17-29(41-5)13-9-24(25)16-28/h6-7,9-11,13,17,21-22,26,28,30-31,35H,8,12,14-16,18-20H2,1-5H3,(H,36,40)(H,37,38)/t21-,22+,26-,28?,30-,31-/m0/s1.
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 557.78 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 68889938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).