(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C30H40N8O4 — CID 159767771

IUPAC(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC[C@@H](COC)n1c([C@@H](C)O)nc2cnc3[nH]ccc3c21.CC[C@@H](COC)n1c([C@H](C)O)nc2cnc3[nH]ccc3c21
InChIInChI=1S/2C15H20N4O2/c2*1-4-10(8-21-3)19-13-11-5-6-16-14(11)17-7-12(13)18-15(19)9(2)20/h2*5-7,9-10,20H,4,8H2,1-3H3,(H,16,17)/t9-,10+;9-,10-/m10/s1
InChIKeyNFSKMHCXLKWBBH-GNZXNEIYSA-N
MW576.70 g/mol
LogP5.13
Rot. Bonds10

About (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 159767771) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID159767771
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Name(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC[C@@H](COC)n1c([C@@H](C)O)nc2cnc3[nH]ccc3c21.CC[C@@H](COC)n1c([C@H](C)O)nc2cnc3[nH]ccc3c21
InChIInChI=1S/2C15H20N4O2/c2*1-4-10(8-21-3)19-13-11-5-6-16-14(11)17-7-12(13)18-15(19)9(2)20/h2*5-7,9-10,20H,4,8H2,1-3H3,(H,16,17)/t9-,10+;9-,10-/m10/s1
InChIKeyNFSKMHCXLKWBBH-GNZXNEIYSA-N
XLogP5.13
TPSA151.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 159767771) is (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CC[C@@H](COC)n1c([C@@H](C)O)nc2cnc3[nH]ccc3c21.CC[C@@H](COC)n1c([C@H](C)O)nc2cnc3[nH]ccc3c21.
What is the InChIKey of (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is NFSKMHCXLKWBBH-GNZXNEIYSA-N. The full InChI is InChI=1S/2C15H20N4O2/c2*1-4-10(8-21-3)19-13-11-5-6-16-14(11)17-7-12(13)18-15(19)9(2)20/h2*5-7,9-10,20H,4,8H2,1-3H3,(H,16,17)/t9-,10+;9-,10-/m10/s1.
What are the key properties of (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 576.70 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 159767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).