(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

C27H31N5O3 — CID 156500135

IUPAC(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
SMILESCc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2
InChIInChI=1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/b11-8+
InChIKeyPEDPPJNRGPJAFG-DHZHZOJOSA-N
MW473.58 g/mol
LogP3.74
Rot. Bonds5

About (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (PubChem CID 156500135) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
PubChem CID156500135
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
SMILESCc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2
InChIInChI=1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/b11-8+
InChIKeyPEDPPJNRGPJAFG-DHZHZOJOSA-N
XLogP3.74
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (CID 156500135) is (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2.
What is the InChIKey of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
The InChIKey is PEDPPJNRGPJAFG-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/b11-8+.
What are the key properties of (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is sourced from PubChem (CID 156500135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).