2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline

C28H34N4O2 — CID 118610260

IUPAC2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](OC)C4)cc23)CC1
InChIInChI=1S/C28H34N4O2/c1-33-22-13-16-32(18-22)21-9-10-25-24(17-21)28(30-27(29-25)20-7-8-20)31-14-11-19(12-15-31)23-5-3-4-6-26(23)34-2/h3-6,9-10,17,19-20,22H,7-8,11-16,18H2,1-2H3/t22-/m0/s1
InChIKeyJPWQBXUIRBWWIL-QFIPXVFZSA-N
MW458.61 g/mol
LogP5.12
Rot. Bonds6

About 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline

2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline (PubChem CID 118610260) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline
PubChem CID118610260
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](OC)C4)cc23)CC1
InChIInChI=1S/C28H34N4O2/c1-33-22-13-16-32(18-22)21-9-10-25-24(17-21)28(30-27(29-25)20-7-8-20)31-14-11-19(12-15-31)23-5-3-4-6-26(23)34-2/h3-6,9-10,17,19-20,22H,7-8,11-16,18H2,1-2H3/t22-/m0/s1
InChIKeyJPWQBXUIRBWWIL-QFIPXVFZSA-N
XLogP5.12
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline?
The IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline (CID 118610260) is 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline.
What is the SMILES notation for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline?
The canonical SMILES for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](OC)C4)cc23)CC1.
What is the InChIKey of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline?
The InChIKey is JPWQBXUIRBWWIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-33-22-13-16-32(18-22)21-9-10-25-24(17-21)28(30-27(29-25)20-7-8-20)31-14-11-19(12-15-31)23-5-3-4-6-26(23)34-2/h3-6,9-10,17,19-20,22H,7-8,11-16,18H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline?
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline has a molecular weight of 458.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-[(3S)-3-methoxypyrrolidin-1-yl]quinazoline is sourced from PubChem (CID 118610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).