(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

C27H39N5O3 — CID 110064788

IUPAC(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESCc1nn(C)cc1CN1CCC2(CCCCc3ccccc3OCCNC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C27H39N5O3/c1-20-23(18-31(3)30-20)19-32-15-12-27(13-16-32)11-7-6-9-22-8-4-5-10-24(22)35-17-14-28-25(33)21(2)29-26(27)34/h4-5,8,10,18,21H,6-7,9,11-17,19H2,1-3H3,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyNOVDGHZBEDSURM-NRFANRHFSA-N
MW481.64 g/mol
LogP2.74
Rot. Bonds2

About (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 110064788) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
PubChem CID110064788
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESCc1nn(C)cc1CN1CCC2(CCCCc3ccccc3OCCNC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C27H39N5O3/c1-20-23(18-31(3)30-20)19-32-15-12-27(13-16-32)11-7-6-9-22-8-4-5-10-24(22)35-17-14-28-25(33)21(2)29-26(27)34/h4-5,8,10,18,21H,6-7,9,11-17,19H2,1-3H3,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyNOVDGHZBEDSURM-NRFANRHFSA-N
XLogP2.74
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione with MolForge

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Related Compounds

(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064780
(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-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 110064782
(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
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133066752
(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110074958
1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074897
(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
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072185
(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067851
1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070882

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-1'-[(1,3-dimethylpyrazol-4-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 110064788) is (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is Cc1nn(C)cc1CN1CCC2(CCCCc3ccccc3OCCNC(=O)[C@H](C)NC2=O)CC1.
What is the InChIKey of (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The InChIKey is NOVDGHZBEDSURM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-20-23(18-31(3)30-20)19-32-15-12-27(13-16-32)11-7-6-9-22-8-4-5-10-24(22)35-17-14-28-25(33)21(2)29-26(27)34/h4-5,8,10,18,21H,6-7,9,11-17,19H2,1-3H3,(H,28,33)(H,29,34)/t21-/m0/s1.
What are the key properties of (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione has a molecular weight of 481.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 110064788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).