(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C23H33N5O3 — CID 177469236

IUPAC(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESC[C@@H](c1ccccc1)N1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1c1nnnn1C1CCCCC1
InChIInChI=1S/C23H33N5O3/c1-15(16-10-6-4-7-11-16)27-14-18(29)20-21(31-23(2,3)30-20)19(27)22-24-25-26-28(22)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-21,29H,5,8-9,12-14H2,1-3H3/t15-,18-,19-,20-,21+/m0/s1
InChIKeyWOVVQFASQOTSNQ-DXUGQKIESA-N
MW427.55 g/mol
LogP3.18
Rot. Bonds4

About (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 177469236) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID177469236
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESC[C@@H](c1ccccc1)N1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1c1nnnn1C1CCCCC1
InChIInChI=1S/C23H33N5O3/c1-15(16-10-6-4-7-11-16)27-14-18(29)20-21(31-23(2,3)30-20)19(27)22-24-25-26-28(22)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-21,29H,5,8-9,12-14H2,1-3H3/t15-,18-,19-,20-,21+/m0/s1
InChIKeyWOVVQFASQOTSNQ-DXUGQKIESA-N
XLogP3.18
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Related Compounds

1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40702766
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 3201581
1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidine-4-carboxamide
CID 3208573
N-[(1-cyclohexyltetrazol-5-yl)methyl]-1,1-diphenylmethanamine
CID 57399061
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
[(2S,5R)-5-(1-cyclohexyltetrazol-5-yl)-1-methylpyrrolidin-2-yl]methanol
CID 172884093
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 1433537

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 177469236) is (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is C[C@@H](c1ccccc1)N1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1c1nnnn1C1CCCCC1.
What is the InChIKey of (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is WOVVQFASQOTSNQ-DXUGQKIESA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15(16-10-6-4-7-11-16)27-14-18(29)20-21(31-23(2,3)30-20)19(27)22-24-25-26-28(22)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-21,29H,5,8-9,12-14H2,1-3H3/t15-,18-,19-,20-,21+/m0/s1.
What are the key properties of (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 427.55 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-4-(1-cyclohexyltetrazol-5-yl)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 177469236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).