1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

C32H40N6O3 — CID 110066197

IUPAC1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESCOc1ccc2c(c1)c(CN1CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC1)cn2C(C)C
InChIInChI=1S/C32H40N6O3/c1-23(2)38-20-25(28-17-27(40-3)9-10-29(28)38)19-36-15-12-32(13-16-36)11-6-14-37-21-26(34-35-37)22-41-30-8-5-4-7-24(30)18-33-31(32)39/h4-5,7-10,17,20-21,23H,6,11-16,18-19,22H2,1-3H3,(H,33,39)
InChIKeyBRRUSHCTRPTHLS-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.09
Rot. Bonds4

About 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (PubChem CID 110066197) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
PubChem CID110066197
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESCOc1ccc2c(c1)c(CN1CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC1)cn2C(C)C
InChIInChI=1S/C32H40N6O3/c1-23(2)38-20-25(28-17-27(40-3)9-10-29(28)38)19-36-15-12-32(13-16-36)11-6-14-37-21-26(34-35-37)22-41-30-8-5-4-7-24(30)18-33-31(32)39/h4-5,7-10,17,20-21,23H,6,11-16,18-19,22H2,1-3H3,(H,33,39)
InChIKeyBRRUSHCTRPTHLS-UHFFFAOYSA-N
XLogP5.09
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one with MolForge

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Related Compounds

1'-[(1-cyclopentylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066214
1'-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075454
1'-[(4-methylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110065642
1'-[[1-(2-morpholin-4-ylethyl)indol-3-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066189
1'-(cyclopropylmethyl)spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110075161
1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066213
1'-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066223
(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064781
5-methyl-1'-[(1-propan-2-ylindol-3-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133070821
1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201799
1'-[(4-propan-2-ylphenyl)methyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 110065048
(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072167

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The IUPAC name of 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (CID 110066197) is 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is COc1ccc2c(c1)c(CN1CCC3(CCCn4cc(nn4)COc4ccccc4CNC3=O)CC1)cn2C(C)C.
What is the InChIKey of 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The InChIKey is BRRUSHCTRPTHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-23(2)38-20-25(28-17-27(40-3)9-10-29(28)38)19-36-15-12-32(13-16-36)11-6-14-37-21-26(34-35-37)22-41-30-8-5-4-7-24(30)18-33-31(32)39/h4-5,7-10,17,20-21,23H,6,11-16,18-19,22H2,1-3H3,(H,33,39).
What are the key properties of 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one has a molecular weight of 556.71 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is sourced from PubChem (CID 110066197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).