(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine

C27H34N6 — CID 46840720

IUPAC(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine
SMILESc1ccc(CCn2cc3c(n2)C(NCCN2CCCC2)=N[C@H](Cc2ccccc2)CN3)cc1
InChIInChI=1S/C27H34N6/c1-3-9-22(10-4-1)13-17-33-21-25-26(31-33)27(28-14-18-32-15-7-8-16-32)30-24(20-29-25)19-23-11-5-2-6-12-23/h1-6,9-12,21,24,29H,7-8,13-20H2,(H,28,30)/t24-/m1/s1
InChIKeyXZQPVTKDVFGJDN-XMMPIXPASA-N
MW442.61 g/mol
LogP3.59
Rot. Bonds8

About (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine

(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine (PubChem CID 46840720) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine.

Molecular Properties

Compound Name(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine
PubChem CID46840720
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine
SMILESc1ccc(CCn2cc3c(n2)C(NCCN2CCCC2)=N[C@H](Cc2ccccc2)CN3)cc1
InChIInChI=1S/C27H34N6/c1-3-9-22(10-4-1)13-17-33-21-25-26(31-33)27(28-14-18-32-15-7-8-16-32)30-24(20-29-25)19-23-11-5-2-6-12-23/h1-6,9-12,21,24,29H,7-8,13-20H2,(H,28,30)/t24-/m1/s1
InChIKeyXZQPVTKDVFGJDN-XMMPIXPASA-N
XLogP3.59
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine?
The IUPAC name of (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine (CID 46840720) is (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine.
What is the SMILES notation for (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine?
The canonical SMILES for (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine is c1ccc(CCn2cc3c(n2)C(NCCN2CCCC2)=N[C@H](Cc2ccccc2)CN3)cc1.
What is the InChIKey of (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine?
The InChIKey is XZQPVTKDVFGJDN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6/c1-3-9-22(10-4-1)13-17-33-21-25-26(31-33)27(28-14-18-32-15-7-8-16-32)30-24(20-29-25)19-23-11-5-2-6-12-23/h1-6,9-12,21,24,29H,7-8,13-20H2,(H,28,30)/t24-/m1/s1.
What are the key properties of (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine?
(6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine has a molecular weight of 442.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-benzyl-2-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydro-4H-pyrazolo[4,3-e][1,4]diazepin-8-amine is sourced from PubChem (CID 46840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).