tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate

C35H44FN5O6 — CID 149458595

IUPACtert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(CC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)C3)c(F)cc21
InChIInChI=1S/C35H44FN5O6/c1-21(2)41-29-17-27(36)28(16-26(29)31(43)40(34(41)46)20-23-8-9-23)38-32(44)39-14-6-7-24(19-39)15-30(42)25-12-10-22(11-13-25)18-37-33(45)47-35(3,4)5/h10-13,16-17,21,23-24H,6-9,14-15,18-20H2,1-5H3,(H,37,45)(H,38,44)
InChIKeyYZBIZCZSLSQGFT-UHFFFAOYSA-N
MW649.76 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate (PubChem CID 149458595) has the molecular formula C35H44FN5O6 and a molecular weight of 649.76 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate
PubChem CID149458595
Molecular FormulaC35H44FN5O6
Molecular Weight649.76 g/mol
Exact Mass649.33
IUPAC Nametert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(CC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)C3)c(F)cc21
InChIInChI=1S/C35H44FN5O6/c1-21(2)41-29-17-27(36)28(16-26(29)31(43)40(34(41)46)20-23-8-9-23)38-32(44)39-14-6-7-24(19-39)15-30(42)25-12-10-22(11-13-25)18-37-33(45)47-35(3,4)5/h10-13,16-17,21,23-24H,6-9,14-15,18-20H2,1-5H3,(H,37,45)(H,38,44)
InChIKeyYZBIZCZSLSQGFT-UHFFFAOYSA-N
XLogP5.83
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate (CID 149458595) is tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(CC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)C3)c(F)cc21.
What is the InChIKey of tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate?
The InChIKey is YZBIZCZSLSQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O6/c1-21(2)41-29-17-27(36)28(16-26(29)31(43)40(34(41)46)20-23-8-9-23)38-32(44)39-14-6-7-24(19-39)15-30(42)25-12-10-22(11-13-25)18-37-33(45)47-35(3,4)5/h10-13,16-17,21,23-24H,6-9,14-15,18-20H2,1-5H3,(H,37,45)(H,38,44).
What are the key properties of tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate has a molecular weight of 649.76 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[1-[[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]carbamoyl]piperidin-3-yl]acetyl]phenyl]methyl]carbamate is sourced from PubChem (CID 149458595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).