(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C27H32N4O2 — CID 118617781

IUPAC(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C27H32N4O2/c1-33-25-5-3-2-4-22(25)18-10-13-30(14-11-18)27-23-16-20(31-15-12-21(32)17-31)8-9-24(23)28-26(29-27)19-6-7-19/h2-5,8-9,16,18-19,21,32H,6-7,10-15,17H2,1H3/t21-/m0/s1
InChIKeySQSASMLYFCBHPV-NRFANRHFSA-N
MW444.58 g/mol
LogP4.47
Rot. Bonds5

About (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 118617781) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID118617781
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](O)C4)cc23)CC1
InChIInChI=1S/C27H32N4O2/c1-33-25-5-3-2-4-22(25)18-10-13-30(14-11-18)27-23-16-20(31-15-12-21(32)17-31)8-9-24(23)28-26(29-27)19-6-7-19/h2-5,8-9,16,18-19,21,32H,6-7,10-15,17H2,1H3/t21-/m0/s1
InChIKeySQSASMLYFCBHPV-NRFANRHFSA-N
XLogP4.47
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 118617781) is (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](O)C4)cc23)CC1.
What is the InChIKey of (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is SQSASMLYFCBHPV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-33-25-5-3-2-4-22(25)18-10-13-30(14-11-18)27-23-16-20(31-15-12-21(32)17-31)8-9-24(23)28-26(29-27)19-6-7-19/h2-5,8-9,16,18-19,21,32H,6-7,10-15,17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 444.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).