(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

C25H32N4O2 — CID 90441089

IUPAC(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOC12CC[C@@]3(CC1CN=[N+]=[N-])[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C25H32N4O2/c1-15-3-6-17-11-19-23-7-8-25(30-2,18(12-23)13-27-28-26)22-24(23,20(17)21(15)31-22)9-10-29(19)14-16-4-5-16/h3,6,16,18-19,22H,4-5,7-14H2,1-2H3/t18?,19-,22?,23-,24+,25?/m1/s1
InChIKeyILRXFRWRZXWYEJ-CRTJUPNYSA-N
MW420.56 g/mol
LogP4.53
Rot. Bonds5

About (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene

(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (PubChem CID 90441089) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.

Molecular Properties

Compound Name(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
PubChem CID90441089
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
SMILESCOC12CC[C@@]3(CC1CN=[N+]=[N-])[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIInChI=1S/C25H32N4O2/c1-15-3-6-17-11-19-23-7-8-25(30-2,18(12-23)13-27-28-26)22-24(23,20(17)21(15)31-22)9-10-29(19)14-16-4-5-16/h3,6,16,18-19,22H,4-5,7-14H2,1-2H3/t18?,19-,22?,23-,24+,25?/m1/s1
InChIKeyILRXFRWRZXWYEJ-CRTJUPNYSA-N
XLogP4.53
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-[(1S,2S,6R,15R,16S)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 122692934
1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
CID 134222897
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998
(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390
(1S,2S,6R,14R,15R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 66829005
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The IUPAC name of (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene (CID 90441089) is (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene.
What is the SMILES notation for (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The canonical SMILES for (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is COC12CC[C@@]3(CC1CN=[N+]=[N-])[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)C2O5.
What is the InChIKey of (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
The InChIKey is ILRXFRWRZXWYEJ-CRTJUPNYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-15-3-6-17-11-19-23-7-8-25(30-2,18(12-23)13-27-28-26)22-24(23,20(17)21(15)31-22)9-10-29(19)14-16-4-5-16/h3,6,16,18-19,22H,4-5,7-14H2,1-2H3/t18?,19-,22?,23-,24+,25?/m1/s1.
What are the key properties of (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene?
(1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene has a molecular weight of 420.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,16R)-16-(azidomethyl)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene is sourced from PubChem (CID 90441089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).