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

C43H46N6O6 — CID 71211807

IUPAC(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-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](Cc1ccc(O)cc1)N(Cc1ccc3c(cnn3C3CCCCO3)c1)C(=O)N(Cc1ccc3[nH]ncc3c1)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C43H46N6O6/c1-43(2)54-40-37(21-27-6-12-33(50)13-7-27)47(25-29-10-16-35-31(19-29)23-44-46-35)42(52)48(38(41(40)55-43)22-28-8-14-34(51)15-9-28)26-30-11-17-36-32(20-30)24-45-49(36)39-5-3-4-18-53-39/h6-17,19-20,23-24,37-41,50-51H,3-5,18,21-22,25-26H2,1-2H3,(H,44,46)/t37-,38-,39?,40+,41+/m1/s1
InChIKeyPRQQRRJCYBHSFR-QVBMJGKDSA-N
MW742.88 g/mol
LogP7.20
Rot. Bonds9

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

(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 71211807) has the molecular formula C43H46N6O6 and a molecular weight of 742.88 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID71211807
Molecular FormulaC43H46N6O6
Molecular Weight742.88 g/mol
Exact Mass742.35
IUPAC Name(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-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](Cc1ccc(O)cc1)N(Cc1ccc3c(cnn3C3CCCCO3)c1)C(=O)N(Cc1ccc3[nH]ncc3c1)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C43H46N6O6/c1-43(2)54-40-37(21-27-6-12-33(50)13-7-27)47(25-29-10-16-35-31(19-29)23-44-46-35)42(52)48(38(41(40)55-43)22-28-8-14-34(51)15-9-28)26-30-11-17-36-32(20-30)24-45-49(36)39-5-3-4-18-53-39/h6-17,19-20,23-24,37-41,50-51H,3-5,18,21-22,25-26H2,1-2H3,(H,44,46)/t37-,38-,39?,40+,41+/m1/s1
InChIKeyPRQQRRJCYBHSFR-QVBMJGKDSA-N
XLogP7.20
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-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)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 71211807) is (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-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)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-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](Cc1ccc(O)cc1)N(Cc1ccc3c(cnn3C3CCCCO3)c1)C(=O)N(Cc1ccc3[nH]ncc3c1)[C@@H]2Cc1ccc(O)cc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is PRQQRRJCYBHSFR-QVBMJGKDSA-N. The full InChI is InChI=1S/C43H46N6O6/c1-43(2)54-40-37(21-27-6-12-33(50)13-7-27)47(25-29-10-16-35-31(19-29)23-44-46-35)42(52)48(38(41(40)55-43)22-28-8-14-34(51)15-9-28)26-30-11-17-36-32(20-30)24-45-49(36)39-5-3-4-18-53-39/h6-17,19-20,23-24,37-41,50-51H,3-5,18,21-22,25-26H2,1-2H3,(H,44,46)/t37-,38-,39?,40+,41+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 742.88 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 71211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).