N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide

C30H36FN5O5 — CID 130400601

IUPACN-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide
SMILESCOCc1ccc(C(=O)NC2CCCN(C(=O)Nc3cc4c(=O)n(CC5CC5)c(=O)n(C(C)C)c4cc3F)C2)cc1
InChIInChI=1S/C30H36FN5O5/c1-18(2)36-26-14-24(31)25(13-23(26)28(38)35(30(36)40)15-19-6-7-19)33-29(39)34-12-4-5-22(16-34)32-27(37)21-10-8-20(9-11-21)17-41-3/h8-11,13-14,18-19,22H,4-7,12,15-17H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyGRFWTTMJXFNNSD-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.87
Rot. Bonds8

About N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide (PubChem CID 130400601) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide
PubChem CID130400601
Molecular FormulaC30H36FN5O5
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC NameN-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide
SMILESCOCc1ccc(C(=O)NC2CCCN(C(=O)Nc3cc4c(=O)n(CC5CC5)c(=O)n(C(C)C)c4cc3F)C2)cc1
InChIInChI=1S/C30H36FN5O5/c1-18(2)36-26-14-24(31)25(13-23(26)28(38)35(30(36)40)15-19-6-7-19)33-29(39)34-12-4-5-22(16-34)32-27(37)21-10-8-20(9-11-21)17-41-3/h8-11,13-14,18-19,22H,4-7,12,15-17H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyGRFWTTMJXFNNSD-UHFFFAOYSA-N
XLogP3.87
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide (CID 130400601) is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide is COCc1ccc(C(=O)NC2CCCN(C(=O)Nc3cc4c(=O)n(CC5CC5)c(=O)n(C(C)C)c4cc3F)C2)cc1.
What is the InChIKey of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide?
The InChIKey is GRFWTTMJXFNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5/c1-18(2)36-26-14-24(31)25(13-23(26)28(38)35(30(36)40)15-19-6-7-19)33-29(39)34-12-4-5-22(16-34)32-27(37)21-10-8-20(9-11-21)17-41-3/h8-11,13-14,18-19,22H,4-7,12,15-17H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide?
N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-(methoxymethyl)benzoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 130400601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).