formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C31H37N7O6S — CID 163341874

IUPACformic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)c2cn[nH]c2-c2cccs2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.O=CO
InChIInChI=1S/C30H35N7O4S.CH2O2/c1-20(2)16-24-29(39)32-10-13-36-12-9-31-28(36)21-6-3-7-22(17-21)41-14-5-11-37(19-26(38)34-24)30(40)23-18-33-35-27(23)25-8-4-15-42-25;2-1-3/h3-4,6-9,12,15,17-18,20,24H,5,10-11,13-14,16,19H2,1-2H3,(H,32,39)(H,33,35)(H,34,38);1H,(H,2,3)/t24-;/m1./s1
InChIKeyZYBKHGUNLBXAOS-GJFSDDNBSA-N
MW635.75 g/mol
LogP3.27
Rot. Bonds4

About formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 163341874) has the molecular formula C31H37N7O6S and a molecular weight of 635.75 g/mol. Its IUPAC name is formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

Compound Nameformic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
PubChem CID163341874
Molecular FormulaC31H37N7O6S
Molecular Weight635.75 g/mol
Exact Mass635.25
IUPAC Nameformic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)c2cn[nH]c2-c2cccs2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.O=CO
InChIInChI=1S/C30H35N7O4S.CH2O2/c1-20(2)16-24-29(39)32-10-13-36-12-9-31-28(36)21-6-3-7-22(17-21)41-14-5-11-37(19-26(38)34-24)30(40)23-18-33-35-27(23)25-8-4-15-42-25;2-1-3/h3-4,6-9,12,15,17-18,20,24H,5,10-11,13-14,16,19H2,1-2H3,(H,32,39)(H,33,35)(H,34,38);1H,(H,2,3)/t24-;/m1./s1
InChIKeyZYBKHGUNLBXAOS-GJFSDDNBSA-N
XLogP3.27
TPSA171.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione with MolForge

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Related Compounds

N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 25342218
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 25342219
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 42953096
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55824394
N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 70755938
(11R)-11-isopropyl-20-methoxy-15-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135113128
3-(2-methyl-3-furoyl)-16-{[5-(3-thienyl)-1H-pyrazol-3-yl]carbonyl}-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139598527
(12S)-12-[(1R)-1-hydroxyethyl]-16-[(5-isobutyl-1H-pyrazol-3-yl)carbonyl]-20-oxa-3,6,10,13,16-pentaazatricyclo[19.3.1.0~2,6~]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157012308
(11R)-15-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-11-isobutyl-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157015107
(11R)-15-[(5-cyclopropyl-1H-pyrazol-3-yl)carbonyl]-11-isobutyl-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157016953
(11R)-11-isobutyl-15-(1H-pyrazol-4-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157017633
(11R)-11-isobutyl-15-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione formate
CID 157019144

Frequently Asked Questions

What is the IUPAC name of formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The IUPAC name of formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 163341874) is formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.
What is the SMILES notation for formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The canonical SMILES for formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is CC(C)C[C@H]1NC(=O)CN(C(=O)c2cn[nH]c2-c2cccs2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.O=CO.
What is the InChIKey of formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The InChIKey is ZYBKHGUNLBXAOS-GJFSDDNBSA-N. The full InChI is InChI=1S/C30H35N7O4S.CH2O2/c1-20(2)16-24-29(39)32-10-13-36-12-9-31-28(36)21-6-3-7-22(17-21)41-14-5-11-37(19-26(38)34-24)30(40)23-18-33-35-27(23)25-8-4-15-42-25;2-1-3/h3-4,6-9,12,15,17-18,20,24H,5,10-11,13-14,16,19H2,1-2H3,(H,32,39)(H,33,35)(H,34,38);1H,(H,2,3)/t24-;/m1./s1.
What are the key properties of formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 635.75 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(11R)-11-(2-methylpropyl)-15-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 163341874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).