3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C31H45N7O2 — CID 46201758

IUPAC3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C(C)C)n2)CC1
InChIInChI=1S/C31H45N7O2/c1-23(2)38-17-10-26(34-38)27(22-28(39)32-12-18-35-13-5-6-14-35)36-15-8-16-37(20-19-36)30-29-25(9-7-11-33-29)21-24(3)31(30)40-4/h7,9-11,17,21,23,27H,5-6,8,12-16,18-20,22H2,1-4H3,(H,32,39)
InChIKeyBFCCKMYSVMDPBR-UHFFFAOYSA-N
MW547.75 g/mol
LogP4.18
Rot. Bonds10

About 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46201758) has the molecular formula C31H45N7O2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID46201758
Molecular FormulaC31H45N7O2
Molecular Weight547.75 g/mol
Exact Mass547.36
IUPAC Name3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C(C)C)n2)CC1
InChIInChI=1S/C31H45N7O2/c1-23(2)38-17-10-26(34-38)27(22-28(39)32-12-18-35-13-5-6-14-35)36-15-8-16-37(20-19-36)30-29-25(9-7-11-33-29)21-24(3)31(30)40-4/h7,9-11,17,21,23,27H,5-6,8,12-16,18-20,22H2,1-4H3,(H,32,39)
InChIKeyBFCCKMYSVMDPBR-UHFFFAOYSA-N
XLogP4.18
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46201758) is 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2ccn(C(C)C)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is BFCCKMYSVMDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O2/c1-23(2)38-17-10-26(34-38)27(22-28(39)32-12-18-35-13-5-6-14-35)36-15-8-16-37(20-19-36)30-29-25(9-7-11-33-29)21-24(3)31(30)40-4/h7,9-11,17,21,23,27H,5-6,8,12-16,18-20,22H2,1-4H3,(H,32,39).
What are the key properties of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 547.75 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-propan-2-ylpyrazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46201758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).