[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid

C44H52FN7O6 — CID 174210963

IUPAC[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)O)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C44H52FN7O6/c1-43(49-42(54)55)17-22-51(23-18-43)31-15-20-52(21-16-31)41-47-36-13-6-28(35-26-50(2)40(53)38-33(35)14-19-46-38)25-34(36)39(48-41)44(58-32-11-12-32,29-7-9-30(45)10-8-29)27-57-37-5-3-4-24-56-37/h6-10,13-14,19,25-26,31-32,37,46,49H,3-5,11-12,15-18,20-24,27H2,1-2H3,(H,54,55)
InChIKeyDNZRFHOUFOQPKP-UHFFFAOYSA-N
MW793.94 g/mol
LogP6.67
Rot. Bonds11

About [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 174210963) has the molecular formula C44H52FN7O6 and a molecular weight of 793.94 g/mol. Its IUPAC name is [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID174210963
Molecular FormulaC44H52FN7O6
Molecular Weight793.94 g/mol
Exact Mass793.40
IUPAC Name[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)O)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C44H52FN7O6/c1-43(49-42(54)55)17-22-51(23-18-43)31-15-20-52(21-16-31)41-47-36-13-6-28(35-26-50(2)40(53)38-33(35)14-19-46-38)25-34(36)39(48-41)44(58-32-11-12-32,29-7-9-30(45)10-8-29)27-57-37-5-3-4-24-56-37/h6-10,13-14,19,25-26,31-32,37,46,49H,3-5,11-12,15-18,20-24,27H2,1-2H3,(H,54,55)
InChIKeyDNZRFHOUFOQPKP-UHFFFAOYSA-N
XLogP6.67
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.94
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 174210963) is [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid is Cn1cc(-c2ccc3nc(N4CCC(N5CCC(C)(NC(=O)O)CC5)CC4)nc(C(COC4CCCCO4)(OC4CC4)c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O.
What is the InChIKey of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is DNZRFHOUFOQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN7O6/c1-43(49-42(54)55)17-22-51(23-18-43)31-15-20-52(21-16-31)41-47-36-13-6-28(35-26-50(2)40(53)38-33(35)14-19-46-38)25-34(36)39(48-41)44(58-32-11-12-32,29-7-9-30(45)10-8-29)27-57-37-5-3-4-24-56-37/h6-10,13-14,19,25-26,31-32,37,46,49H,3-5,11-12,15-18,20-24,27H2,1-2H3,(H,54,55).
What are the key properties of [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 793.94 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 174210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).