(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

C23H35N5O4 — CID 26134558

IUPAC(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESCCn1nc(C)cc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1
InChIInChI=1S/C23H35N5O4/c1-3-28-20(12-17(2)24-28)23(31)27-14-19(32-16-18-7-8-18)13-26(22(30)15-27)11-5-10-25-9-4-6-21(25)29/h12,18-19H,3-11,13-16H2,1-2H3/t19-/m0/s1
InChIKeyKQUQMQNUHXNXTD-IBGZPJMESA-N
MW445.56 g/mol
LogP1.30
Rot. Bonds9

About (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (PubChem CID 26134558) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
PubChem CID26134558
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESCCn1nc(C)cc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1
InChIInChI=1S/C23H35N5O4/c1-3-28-20(12-17(2)24-28)23(31)27-14-19(32-16-18-7-8-18)13-26(22(30)15-27)11-5-10-25-9-4-6-21(25)29/h12,18-19H,3-11,13-16H2,1-2H3/t19-/m0/s1
InChIKeyKQUQMQNUHXNXTD-IBGZPJMESA-N
XLogP1.30
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (CID 26134558) is (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is CCn1nc(C)cc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1.
What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The InChIKey is KQUQMQNUHXNXTD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N5O4/c1-3-28-20(12-17(2)24-28)23(31)27-14-19(32-16-18-7-8-18)13-26(22(30)15-27)11-5-10-25-9-4-6-21(25)29/h12,18-19H,3-11,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one has a molecular weight of 445.56 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26134558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).