N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C30H36N2O4 — CID 110072701

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCC(C)N1CCOCCOc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C30H36N2O4/c1-22(2)32-13-14-35-15-16-36-29-12-11-26(19-27(29)18-23-7-6-8-24(17-23)20-32)30(34)31-28(21-33)25-9-4-3-5-10-25/h3-12,17,19,22,28,33H,13-16,18,20-21H2,1-2H3,(H,31,34)/t28-/m1/s1
InChIKeyOIJOPYLYORHAEL-MUUNZHRXSA-N
MW488.63 g/mol
LogP4.36
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072701) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID110072701
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCC(C)N1CCOCCOc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C30H36N2O4/c1-22(2)32-13-14-35-15-16-36-29-12-11-26(19-27(29)18-23-7-6-8-24(17-23)20-32)30(34)31-28(21-33)25-9-4-3-5-10-25/h3-12,17,19,22,28,33H,13-16,18,20-21H2,1-2H3,(H,31,34)/t28-/m1/s1
InChIKeyOIJOPYLYORHAEL-MUUNZHRXSA-N
XLogP4.36
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072765
N-(3-chlorophenyl)-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072705
N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993853
[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072690
(4-methyl-1,4-diazepan-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072682
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072683
15-(3-methylbutyl)-N-pentan-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072891
2-[cyclohexylmethyl-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]acetic acid
CID 110072771
(3-hydroxypiperidin-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072688
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072602
2-[(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072742
2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072755

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072701) is N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)N1CCOCCOc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2Cc2cccc(c2)C1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is OIJOPYLYORHAEL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-22(2)32-13-14-35-15-16-36-29-12-11-26(19-27(29)18-23-7-6-8-24(17-23)20-32)30(34)31-28(21-33)25-9-4-3-5-10-25/h3-12,17,19,22,28,33H,13-16,18,20-21H2,1-2H3,(H,31,34)/t28-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).