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

C37H39N5O3 — CID 10930063

IUPAC(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3[nH]nc(N)c3c1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C37H39N5O3/c1-37(2)44-33-31(21-25-12-6-3-7-13-25)41(23-27-16-10-5-11-17-27)36(43)42(24-28-18-19-30-29(20-28)35(38)40-39-30)32(34(33)45-37)22-26-14-8-4-9-15-26/h3-20,31-34H,21-24H2,1-2H3,(H3,38,39,40)/t31-,32-,33+,34+/m1/s1
InChIKeySFTRVWJUGWOYNN-WZJLIZBTSA-N
MW601.75 g/mol
LogP6.33
Rot. Bonds8

About (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10930063) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10930063
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name(3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3[nH]nc(N)c3c1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C37H39N5O3/c1-37(2)44-33-31(21-25-12-6-3-7-13-25)41(23-27-16-10-5-11-17-27)36(43)42(24-28-18-19-30-29(20-28)35(38)40-39-30)32(34(33)45-37)22-26-14-8-4-9-15-26/h3-20,31-34H,21-24H2,1-2H3,(H3,38,39,40)/t31-,32-,33+,34+/m1/s1
InChIKeySFTRVWJUGWOYNN-WZJLIZBTSA-N
XLogP6.33
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10930063) is (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3[nH]nc(N)c3c1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is SFTRVWJUGWOYNN-WZJLIZBTSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-37(2)44-33-31(21-25-12-6-3-7-13-25)41(23-27-16-10-5-11-17-27)36(43)42(24-28-18-19-30-29(20-28)35(38)40-39-30)32(34(33)45-37)22-26-14-8-4-9-15-26/h3-20,31-34H,21-24H2,1-2H3,(H3,38,39,40)/t31-,32-,33+,34+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-5-[(3-amino-1H-indazol-5-yl)methyl]-4,7,8-tribenzyl-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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 601.75 g/mol, XLogP of 6.33, 8 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]-4,7,8-tribenzyl-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10930063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).