(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

C27H43N3O3 — CID 110073796

IUPAC(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
SMILESCCC(CC)CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1
InChIInChI=1S/C27H43N3O3/c1-4-22(5-2)19-30-17-14-27(15-18-30)13-9-6-10-16-28-25(31)23-11-7-8-12-24(23)33-20-21(3)29-26(27)32/h7-8,11-12,21-22H,4-6,9-10,13-20H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyJBCCMTPJIYPGPO-NRFANRHFSA-N
MW457.66 g/mol
LogP4.39
Rot. Bonds4

About (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

(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 (PubChem CID 110073796) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110073796
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Name(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
SMILESCCC(CC)CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1
InChIInChI=1S/C27H43N3O3/c1-4-22(5-2)19-30-17-14-27(15-18-30)13-9-6-10-16-28-25(31)23-11-7-8-12-24(23)33-20-21(3)29-26(27)32/h7-8,11-12,21-22H,4-6,9-10,13-20H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyJBCCMTPJIYPGPO-NRFANRHFSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-1'-(2-methoxy-5-piperidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110062793
(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
(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
(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'-[(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
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674
(4R)-4-methyl-1'-(4-methyl-3-pyrazol-1-ylbenzoyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133069916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is JBCCMTPJIYPGPO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-4-22(5-2)19-30-17-14-27(15-18-30)13-9-6-10-16-28-25(31)23-11-7-8-12-24(23)33-20-21(3)29-26(27)32/h7-8,11-12,21-22H,4-6,9-10,13-20H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.66 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110073796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).