8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one

C30H32N4O3 — CID 146257945

IUPAC8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
SMILESCOc1ccc2c(c1)CC(c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)CCC(=O)N2
InChIInChI=1S/C30H32N4O3/c1-36-25-8-10-27-24(17-25)16-22(7-11-29(35)31-27)23-6-9-26-28(18-23)32-33-30(26)21-4-2-20(3-5-21)19-34-12-14-37-15-13-34/h2-6,8-10,17-18,22H,7,11-16,19H2,1H3,(H,31,35)(H,32,33)
InChIKeyMTBSECUIKGDKEZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.13
Rot. Bonds5

About 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one

8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one (PubChem CID 146257945) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one.

Molecular Properties

Compound Name8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
PubChem CID146257945
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
SMILESCOc1ccc2c(c1)CC(c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)CCC(=O)N2
InChIInChI=1S/C30H32N4O3/c1-36-25-8-10-27-24(17-25)16-22(7-11-29(35)31-27)23-6-9-26-28(18-23)32-33-30(26)21-4-2-20(3-5-21)19-34-12-14-37-15-13-34/h2-6,8-10,17-18,22H,7,11-16,19H2,1H3,(H,31,35)(H,32,33)
InChIKeyMTBSECUIKGDKEZ-UHFFFAOYSA-N
XLogP5.13
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
CID 146257962
5-methoxy-2'-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67954752
5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90849602
7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 123457516
N-[4-methoxy-2-[2-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]cyclopropyl]phenyl]formamide
CID 177345961
(3R)-5-methoxy-2'-[3-(4-piperidin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 152996942
(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486275
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 167436867
tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate
CID 123381570
(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 56959687
1-[(4-methoxyphenyl)methyl]-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)piperidine-4-carboxamide
CID 70048118
(2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;(2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;(1R,2S)-5'-methoxy-1'-methyl-2-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162261512

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?
The IUPAC name of 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one (CID 146257945) is 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one.
What is the SMILES notation for 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?
The canonical SMILES for 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one is COc1ccc2c(c1)CC(c1ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)CCC(=O)N2.
What is the InChIKey of 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?
The InChIKey is MTBSECUIKGDKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-36-25-8-10-27-24(17-25)16-22(7-11-29(35)31-27)23-6-9-26-28(18-23)32-33-30(26)21-4-2-20(3-5-21)19-34-12-14-37-15-13-34/h2-6,8-10,17-18,22H,7,11-16,19H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?
8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one has a molecular weight of 496.61 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one is sourced from PubChem (CID 146257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).