benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H35N3O4 — CID 175727947

IUPACbenzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1
InChIInChI=1S/C32H35N3O4/c36-31(35-21-28-9-5-4-8-26(28)19-30(35)22-33-14-16-38-17-15-33)27-11-10-25-12-13-34(20-29(25)18-27)32(37)39-23-24-6-2-1-3-7-24/h1-11,18,30H,12-17,19-23H2/t30-/m0/s1
InChIKeyIHHVFOKFSAYZHC-PMERELPUSA-N
MW525.65 g/mol
LogP4.28
Rot. Bonds5

About benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175727947) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175727947
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Namebenzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1
InChIInChI=1S/C32H35N3O4/c36-31(35-21-28-9-5-4-8-26(28)19-30(35)22-33-14-16-38-17-15-33)27-11-10-25-12-13-34(20-29(25)18-27)32(37)39-23-24-6-2-1-3-7-24/h1-11,18,30H,12-17,19-23H2/t30-/m0/s1
InChIKeyIHHVFOKFSAYZHC-PMERELPUSA-N
XLogP4.28
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175727947) is benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccc(C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)cc2C1.
What is the InChIKey of benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IHHVFOKFSAYZHC-PMERELPUSA-N. The full InChI is InChI=1S/C32H35N3O4/c36-31(35-21-28-9-5-4-8-26(28)19-30(35)22-33-14-16-38-17-15-33)27-11-10-25-12-13-34(20-29(25)18-27)32(37)39-23-24-6-2-1-3-7-24/h1-11,18,30H,12-17,19-23H2/t30-/m0/s1.
What are the key properties of benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175727947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).