[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C30H40ClN7O2 — CID 118273032

IUPAC[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
SMILESCC1(C)CCCN(CCN2CCCC2)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](OC(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIInChI=1S/C30H40ClN7O2/c1-30(2)10-5-13-38(15-14-37-11-3-4-12-37)24-17-21(8-9-22(24)30)34-29-33-18-23(31)27(36-29)35-25-19-6-7-20(16-19)26(25)40-28(32)39/h6-9,17-20,25-26H,3-5,10-16H2,1-2H3,(H2,32,39)(H2,33,34,35,36)/t19-,20+,25+,26-/m0/s1
InChIKeyQRJXXYYJAWBTRC-XJQCFKMBSA-N
MW566.15 g/mol
LogP5.30
Rot. Bonds8

About [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118273032) has the molecular formula C30H40ClN7O2 and a molecular weight of 566.15 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
PubChem CID118273032
Molecular FormulaC30H40ClN7O2
Molecular Weight566.15 g/mol
Exact Mass565.29
IUPAC Name[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
SMILESCC1(C)CCCN(CCN2CCCC2)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](OC(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIInChI=1S/C30H40ClN7O2/c1-30(2)10-5-13-38(15-14-37-11-3-4-12-37)24-17-21(8-9-22(24)30)34-29-33-18-23(31)27(36-29)35-25-19-6-7-20(16-19)26(25)40-28(32)39/h6-9,17-20,25-26H,3-5,10-16H2,1-2H3,(H2,32,39)(H2,33,34,35,36)/t19-,20+,25+,26-/m0/s1
InChIKeyQRJXXYYJAWBTRC-XJQCFKMBSA-N
XLogP5.30
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The IUPAC name of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118273032) is [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.
What is the SMILES notation for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The canonical SMILES for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is CC1(C)CCCN(CCN2CCCC2)c2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](OC(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21.
What is the InChIKey of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The InChIKey is QRJXXYYJAWBTRC-XJQCFKMBSA-N. The full InChI is InChI=1S/C30H40ClN7O2/c1-30(2)10-5-13-38(15-14-37-11-3-4-12-37)24-17-21(8-9-22(24)30)34-29-33-18-23(31)27(36-29)35-25-19-6-7-20(16-19)26(25)40-28(32)39/h6-9,17-20,25-26H,3-5,10-16H2,1-2H3,(H2,32,39)(H2,33,34,35,36)/t19-,20+,25+,26-/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
[(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 566.15 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-[[5-chloro-2-[[5,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118273032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).