N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C27H27Cl2N9O4 — CID 88910472

IUPACN-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESN#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)N1C[C@@H](O)[C@@H](N)C1
InChIInChI=1S/C27H27Cl2N9O4/c28-19-5-16-9-37(26(42)14-1-2-15-7-34-36-21(15)6-14)4-3-18(16)24(29)23(19)25(41)35-17(12-39)8-32-27(33-13-30)38-10-20(31)22(40)11-38/h1-2,5-7,12,17,20,22,40H,3-4,8-11,31H2,(H,32,33)(H,34,36)(H,35,41)/t17-,20-,22+/m0/s1
InChIKeyXAJXPXIXIQYYRZ-RBDMOPTHSA-N
MW612.48 g/mol
LogP0.80
Rot. Bonds6

About N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 88910472) has the molecular formula C27H27Cl2N9O4 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID88910472
Molecular FormulaC27H27Cl2N9O4
Molecular Weight612.48 g/mol
Exact Mass611.16
IUPAC NameN-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESN#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)N1C[C@@H](O)[C@@H](N)C1
InChIInChI=1S/C27H27Cl2N9O4/c28-19-5-16-9-37(26(42)14-1-2-15-7-34-36-21(15)6-14)4-3-18(16)24(29)23(19)25(41)35-17(12-39)8-32-27(33-13-30)38-10-20(31)22(40)11-38/h1-2,5-7,12,17,20,22,40H,3-4,8-11,31H2,(H,32,33)(H,34,36)(H,35,41)/t17-,20-,22+/m0/s1
InChIKeyXAJXPXIXIQYYRZ-RBDMOPTHSA-N
XLogP0.80
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.48
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 88910472) is N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is N#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)N1C[C@@H](O)[C@@H](N)C1.
What is the InChIKey of N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is XAJXPXIXIQYYRZ-RBDMOPTHSA-N. The full InChI is InChI=1S/C27H27Cl2N9O4/c28-19-5-16-9-37(26(42)14-1-2-15-7-34-36-21(15)6-14)4-3-18(16)24(29)23(19)25(41)35-17(12-39)8-32-27(33-13-30)38-10-20(31)22(40)11-38/h1-2,5-7,12,17,20,22,40H,3-4,8-11,31H2,(H,32,33)(H,34,36)(H,35,41)/t17-,20-,22+/m0/s1.
What are the key properties of N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 612.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 88910472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).