(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C34H41N5O3 — CID 59969174

IUPAC(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C34H41N5O3/c1-4-5-18-38-28(20-23-12-8-6-9-13-23)30-31(42-34(2,3)41-30)29(21-24-14-10-7-11-15-24)39(33(38)40)22-25-16-17-27-26(19-25)32(35)37-36-27/h6-17,19,28-31H,4-5,18,20-22H2,1-3H3,(H3,35,36,37)/t28-,29-,30+,31+/m1/s1
InChIKeyFLZPKRXXTVSUJR-VKONIRKNSA-N
MW567.73 g/mol
LogP5.93
Rot. Bonds9

About (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 59969174) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID59969174
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Name(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C34H41N5O3/c1-4-5-18-38-28(20-23-12-8-6-9-13-23)30-31(42-34(2,3)41-30)29(21-24-14-10-7-11-15-24)39(33(38)40)22-25-16-17-27-26(19-25)32(35)37-36-27/h6-17,19,28-31H,4-5,18,20-22H2,1-3H3,(H3,35,36,37)/t28-,29-,30+,31+/m1/s1
InChIKeyFLZPKRXXTVSUJR-VKONIRKNSA-N
XLogP5.93
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 59969174) is (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is FLZPKRXXTVSUJR-VKONIRKNSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-4-5-18-38-28(20-23-12-8-6-9-13-23)30-31(42-34(2,3)41-30)29(21-24-14-10-7-11-15-24)39(33(38)40)22-25-16-17-27-26(19-25)32(35)37-36-27/h6-17,19,28-31H,4-5,18,20-22H2,1-3H3,(H3,35,36,37)/t28-,29-,30+,31+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 567.73 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,8-dibenzyl-7-butyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 59969174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).