N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C26H33N7O2 — CID 118987693

IUPACN-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCOC1CC2NNCC2CC1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCc1ccccc1)CC3
InChIInChI=1S/C26H33N7O2/c1-35-22-11-20-17(13-30-33-20)10-21(22)32-25-23-18-9-16(7-8-19(18)31-24(23)28-14-29-25)26(34)27-12-15-5-3-2-4-6-15/h2-6,14,16-17,20-22,30,33H,7-13H2,1H3,(H,27,34)(H2,28,29,31,32)
InChIKeyFXNBISCYYHJYHD-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.06
Rot. Bonds6

About N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118987693) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118987693
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC NameN-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCOC1CC2NNCC2CC1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCc1ccccc1)CC3
InChIInChI=1S/C26H33N7O2/c1-35-22-11-20-17(13-30-33-20)10-21(22)32-25-23-18-9-16(7-8-19(18)31-24(23)28-14-29-25)26(34)27-12-15-5-3-2-4-6-15/h2-6,14,16-17,20-22,30,33H,7-13H2,1H3,(H,27,34)(H2,28,29,31,32)
InChIKeyFXNBISCYYHJYHD-UHFFFAOYSA-N
XLogP2.06
TPSA115.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

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Related Compounds

(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
4-amino-N-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 56666872
4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062583
(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118061896
(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062038
(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062484
(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062004
(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062468
4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062656
4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062185
4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 163483217
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118987693) is N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COC1CC2NNCC2CC1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCc1ccccc1)CC3.
What is the InChIKey of N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is FXNBISCYYHJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-35-22-11-20-17(13-30-33-20)10-21(22)32-25-23-18-9-16(7-8-19(18)31-24(23)28-14-29-25)26(34)27-12-15-5-3-2-4-6-15/h2-6,14,16-17,20-22,30,33H,7-13H2,1H3,(H,27,34)(H2,28,29,31,32).
What are the key properties of N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118987693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).