(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C32H42N4O3 — CID 110075171

IUPAC(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCC(C)[C@H]1COc2ccccc2C(=O)NCCCCC2(CCN(Cc3cc4ccccc4n3C)CC2)C(=O)N1
InChIInChI=1S/C32H42N4O3/c1-23(2)27-22-39-29-13-7-5-11-26(29)30(37)33-17-9-8-14-32(31(38)34-27)15-18-36(19-16-32)21-25-20-24-10-4-6-12-28(24)35(25)3/h4-7,10-13,20,23,27H,8-9,14-19,21-22H2,1-3H3,(H,33,37)(H,34,38)/t27-/m1/s1
InChIKeyNUWSTXFSKKJOPW-HHHXNRCGSA-N
MW530.71 g/mol
LogP4.89
Rot. Bonds3

About (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110075171) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID110075171
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCC(C)[C@H]1COc2ccccc2C(=O)NCCCCC2(CCN(Cc3cc4ccccc4n3C)CC2)C(=O)N1
InChIInChI=1S/C32H42N4O3/c1-23(2)27-22-39-29-13-7-5-11-26(29)30(37)33-17-9-8-14-32(31(38)34-27)15-18-36(19-16-32)21-25-20-24-10-4-6-12-28(24)35(25)3/h4-7,10-13,20,23,27H,8-9,14-19,21-22H2,1-3H3,(H,33,37)(H,34,38)/t27-/m1/s1
InChIKeyNUWSTXFSKKJOPW-HHHXNRCGSA-N
XLogP4.89
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione with MolForge

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Related Compounds

(4S)-1'-(cyclohexylmethyl)-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073833
(4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066408
(4S)-1'-(2-ethylbutyl)-4-methylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073796
(4S)-4-methyl-1'-propan-2-ylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073789
(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133067984
(4R)-4-methyl-1'-[[4-(2-methylimidazol-1-yl)phenyl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066852
(4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066821
1'-[(2-fluorophenyl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073290
1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075073
(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110064732
(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133070601
1'-[(1-benzylpyrazol-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073527

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110075171) is (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CC(C)[C@H]1COc2ccccc2C(=O)NCCCCC2(CCN(Cc3cc4ccccc4n3C)CC2)C(=O)N1.
What is the InChIKey of (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is NUWSTXFSKKJOPW-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-23(2)27-22-39-29-13-7-5-11-26(29)30(37)33-17-9-8-14-32(31(38)34-27)15-18-36(19-16-32)21-25-20-24-10-4-6-12-28(24)35(25)3/h4-7,10-13,20,23,27H,8-9,14-19,21-22H2,1-3H3,(H,33,37)(H,34,38)/t27-/m1/s1.
What are the key properties of (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 530.71 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110075171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).