(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide

C42H51N5O — CID 145305435

IUPAC(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide
SMILESCC1(C)c2cc(NC(=O)[C@@H]3CCC[C@H]4CCCC[C@H](C4)N3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)cc21
InChIInChI=1S/C42H51N5O/c1-42(2)33-21-26(27-15-19-36-38(22-27)47-40(46-36)39-23-28-10-4-6-12-35(28)45-39)14-17-31(33)32-18-16-30(24-34(32)42)44-41(48)37-13-7-9-25-8-3-5-11-29(20-25)43-37/h14-19,21-22,24-25,28-29,35,37,39,43,45H,3-13,20,23H2,1-2H3,(H,44,48)(H,46,47)/t25-,28?,29-,35?,37+,39+/m1/s1
InChIKeyKRABLAJSFPXYLL-BNTOBASYSA-N
MW641.90 g/mol
LogP9.16
Rot. Bonds4

About (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide

(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide (PubChem CID 145305435) has the molecular formula C42H51N5O and a molecular weight of 641.90 g/mol. Its IUPAC name is (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide
PubChem CID145305435
Molecular FormulaC42H51N5O
Molecular Weight641.90 g/mol
Exact Mass641.41
IUPAC Name(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide
SMILESCC1(C)c2cc(NC(=O)[C@@H]3CCC[C@H]4CCCC[C@H](C4)N3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)cc21
InChIInChI=1S/C42H51N5O/c1-42(2)33-21-26(27-15-19-36-38(22-27)47-40(46-36)39-23-28-10-4-6-12-35(28)45-39)14-17-31(33)32-18-16-30(24-34(32)42)44-41(48)37-13-7-9-25-8-3-5-11-29(20-25)43-37/h14-19,21-22,24-25,28-29,35,37,39,43,45H,3-13,20,23H2,1-2H3,(H,44,48)(H,46,47)/t25-,28?,29-,35?,37+,39+/m1/s1
InChIKeyKRABLAJSFPXYLL-BNTOBASYSA-N
XLogP9.16
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide?
The IUPAC name of (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide (CID 145305435) is (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide.
What is the SMILES notation for (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide?
The canonical SMILES for (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide is CC1(C)c2cc(NC(=O)[C@@H]3CCC[C@H]4CCCC[C@H](C4)N3)ccc2-c2ccc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)cc21.
What is the InChIKey of (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide?
The InChIKey is KRABLAJSFPXYLL-BNTOBASYSA-N. The full InChI is InChI=1S/C42H51N5O/c1-42(2)33-21-26(27-15-19-36-38(22-27)47-40(46-36)39-23-28-10-4-6-12-35(28)45-39)14-17-31(33)32-18-16-30(24-34(32)42)44-41(48)37-13-7-9-25-8-3-5-11-29(20-25)43-37/h14-19,21-22,24-25,28-29,35,37,39,43,45H,3-13,20,23H2,1-2H3,(H,44,48)(H,46,47)/t25-,28?,29-,35?,37+,39+/m1/s1.
What are the key properties of (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide?
(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide has a molecular weight of 641.90 g/mol, XLogP of 9.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide is sourced from PubChem (CID 145305435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).