(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C28H31N5O4 — CID 59461383

IUPAC(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nc2ccnn12
InChIInChI=1S/C28H31N5O4/c1-16-19-8-9-22(21(19)7-6-20(16)28(36)37)31-26(34)24-14-23(30-25-10-12-29-33(24)25)27(35)32-13-11-17-4-2-3-5-18(17)15-32/h6-7,10,12,14,17-18,22H,2-5,8-9,11,13,15H2,1H3,(H,31,34)(H,36,37)/t17-,18-,22+/m1/s1
InChIKeyUOLHKYVDBVNBBK-HMFYCAOWSA-N
MW501.59 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461383) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461383
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nc2ccnn12
InChIInChI=1S/C28H31N5O4/c1-16-19-8-9-22(21(19)7-6-20(16)28(36)37)31-26(34)24-14-23(30-25-10-12-29-33(24)25)27(35)32-13-11-17-4-2-3-5-18(17)15-32/h6-7,10,12,14,17-18,22H,2-5,8-9,11,13,15H2,1H3,(H,31,34)(H,36,37)/t17-,18-,22+/m1/s1
InChIKeyUOLHKYVDBVNBBK-HMFYCAOWSA-N
XLogP3.81
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

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CID 71173144
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(1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
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(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
(1R)-1-[[5-[(2-cyano-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24871903
(1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
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CID 161396428

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461383) is (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)nc2ccnn12.
What is the InChIKey of (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is UOLHKYVDBVNBBK-HMFYCAOWSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-16-19-8-9-22(21(19)7-6-20(16)28(36)37)31-26(34)24-14-23(30-25-10-12-29-33(24)25)27(35)32-13-11-17-4-2-3-5-18(17)15-32/h6-7,10,12,14,17-18,22H,2-5,8-9,11,13,15H2,1H3,(H,31,34)(H,36,37)/t17-,18-,22+/m1/s1.
What are the key properties of (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).