5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one

C24H28N4O3 — CID 59756077

IUPAC5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CC[C@H](N(C)C)C3)nc2c1
InChIInChI=1S/C24H28N4O3/c1-27(2)16-9-11-28(14-16)22-18(8-5-10-25-22)23-26-20-13-17(30-3)12-19(15-6-4-7-15)21(20)24(29)31-23/h5,8,10,12-13,15-16H,4,6-7,9,11,14H2,1-3H3/t16-/m0/s1
InChIKeyNRLMZRREHZLCFO-INIZCTEOSA-N
MW420.51 g/mol
LogP3.67
Rot. Bonds5

About 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one

5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 59756077) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
PubChem CID59756077
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
SMILESCOc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CC[C@H](N(C)C)C3)nc2c1
InChIInChI=1S/C24H28N4O3/c1-27(2)16-9-11-28(14-16)22-18(8-5-10-25-22)23-26-20-13-17(30-3)12-19(15-6-4-7-15)21(20)24(29)31-23/h5,8,10,12-13,15-16H,4,6-7,9,11,14H2,1-3H3/t16-/m0/s1
InChIKeyNRLMZRREHZLCFO-INIZCTEOSA-N
XLogP3.67
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one (CID 59756077) is 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one is COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CC[C@H](N(C)C)C3)nc2c1.
What is the InChIKey of 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is NRLMZRREHZLCFO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27(2)16-9-11-28(14-16)22-18(8-5-10-25-22)23-26-20-13-17(30-3)12-19(15-6-4-7-15)21(20)24(29)31-23/h5,8,10,12-13,15-16H,4,6-7,9,11,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one?
5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 420.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 59756077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).