4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine

C20H25N3O3S — CID 98157621

IUPAC4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCOCC1)c1nc3ccccc3nc12
InChIInChI=1S/C20H25N3O3S/c1-19(2)14-7-8-20(19,13-27(24,25)23-9-11-26-12-10-23)18-17(14)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyWOMUWKDUQAPZQV-VLIAUNLRSA-N
MW387.51 g/mol
LogP2.45
Rot. Bonds3

About 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine

4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine (PubChem CID 98157621) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine.

Molecular Properties

Compound Name4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine
PubChem CID98157621
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCOCC1)c1nc3ccccc3nc12
InChIInChI=1S/C20H25N3O3S/c1-19(2)14-7-8-20(19,13-27(24,25)23-9-11-26-12-10-23)18-17(14)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyWOMUWKDUQAPZQV-VLIAUNLRSA-N
XLogP2.45
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine?
The IUPAC name of 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine (CID 98157621) is 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine.
What is the SMILES notation for 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine?
The canonical SMILES for 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine is CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCOCC1)c1nc3ccccc3nc12.
What is the InChIKey of 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine?
The InChIKey is WOMUWKDUQAPZQV-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-19(2)14-7-8-20(19,13-27(24,25)23-9-11-26-12-10-23)18-17(14)21-15-5-3-4-6-16(15)22-18/h3-6,14H,7-13H2,1-2H3/t14-,20+/m1/s1.
What are the key properties of 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine?
4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine has a molecular weight of 387.51 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methylsulfonyl]morpholine is sourced from PubChem (CID 98157621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).