(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H37ClN6O3 — CID 11262020

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H37ClN6O3/c1-39-15-14-36-32(39)23-44-31-9-5-4-8-30(31)40-16-18-41(19-17-40)34(43)29(20-24-10-12-27(35)13-11-24)38-33(42)28-21-25-6-2-3-7-26(25)22-37-28/h2-15,28-29,37H,16-23H2,1H3,(H,38,42)/t28-,29-/m1/s1
InChIKeyNBVQORRDUPOJRB-FQLXRVMXSA-N
MW613.16 g/mol
LogP3.74
Rot. Bonds9

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11262020) has the molecular formula C34H37ClN6O3 and a molecular weight of 613.16 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11262020
Molecular FormulaC34H37ClN6O3
Molecular Weight613.16 g/mol
Exact Mass612.26
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H37ClN6O3/c1-39-15-14-36-32(39)23-44-31-9-5-4-8-30(31)40-16-18-41(19-17-40)34(43)29(20-24-10-12-27(35)13-11-24)38-33(42)28-21-25-6-2-3-7-26(25)22-37-28/h2-15,28-29,37H,16-23H2,1H3,(H,38,42)/t28-,29-/m1/s1
InChIKeyNBVQORRDUPOJRB-FQLXRVMXSA-N
XLogP3.74
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11262020) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NBVQORRDUPOJRB-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H37ClN6O3/c1-39-15-14-36-32(39)23-44-31-9-5-4-8-30(31)40-16-18-41(19-17-40)34(43)29(20-24-10-12-27(35)13-11-24)38-33(42)28-21-25-6-2-3-7-26(25)22-37-28/h2-15,28-29,37H,16-23H2,1H3,(H,38,42)/t28-,29-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 613.16 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1-methylimidazol-2-yl)methoxy]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11262020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).