7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine

C31H45N5O2 — CID 155560401

IUPAC7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine
SMILESCOc1cc2c(cc1OCCCN1CCCC1)NC(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1
InChIInChI=1S/C31H45N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h4-6,10-11,20-21,23,25,28,34H,7-9,12-19,22H2,1-3H3,(H,32,33)
InChIKeyXAEMTLINCDZKPF-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.94
Rot. Bonds9

About 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine

7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine (PubChem CID 155560401) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine
PubChem CID155560401
Molecular FormulaC31H45N5O2
Molecular Weight519.73 g/mol
Exact Mass519.36
IUPAC Name7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine
SMILESCOc1cc2c(cc1OCCCN1CCCC1)NC(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1
InChIInChI=1S/C31H45N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h4-6,10-11,20-21,23,25,28,34H,7-9,12-19,22H2,1-3H3,(H,32,33)
InChIKeyXAEMTLINCDZKPF-UHFFFAOYSA-N
XLogP4.94
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine?
The IUPAC name of 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine (CID 155560401) is 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine.
What is the SMILES notation for 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine?
The canonical SMILES for 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine is COc1cc2c(cc1OCCCN1CCCC1)NC(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1.
What is the InChIKey of 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine?
The InChIKey is XAEMTLINCDZKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h4-6,10-11,20-21,23,25,28,34H,7-9,12-19,22H2,1-3H3,(H,32,33).
What are the key properties of 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine?
7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine has a molecular weight of 519.73 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-1,4-benzodiazepin-5-amine is sourced from PubChem (CID 155560401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).