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

C33H42N2O3 — CID 118197998

IUPACN-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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@H]4CN(C)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C33H42N2O3/c1-34(19-22-7-5-4-6-8-22)21-25-18-31-13-14-33(25,37-3)30-32(31)15-16-35(20-23-9-10-23)27(31)17-24-11-12-26(36-2)29(38-30)28(24)32/h4-8,11-12,23,25,27,30H,9-10,13-21H2,1-3H3/t25-,27+,30+,31+,32-,33+/m0/s1
InChIKeyGTSCXWUMSXASLK-GIZSNZBNSA-N
MW514.71 g/mol
LogP5.05
Rot. Bonds8

About 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

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 (PubChem CID 118197998) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID118197998
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC NameN-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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@H]4CN(C)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C33H42N2O3/c1-34(19-22-7-5-4-6-8-22)21-25-18-31-13-14-33(25,37-3)30-32(31)15-16-35(20-23-9-10-23)27(31)17-24-11-12-26(36-2)29(38-30)28(24)32/h4-8,11-12,23,25,27,30H,9-10,13-21H2,1-3H3/t25-,27+,30+,31+,32-,33+/m0/s1
InChIKeyGTSCXWUMSXASLK-GIZSNZBNSA-N
XLogP5.05
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
(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
2-[4-[[(1S,14R,15R,16R)-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]methoxymethyl]phenyl]ethanol
CID 118630087
3-[[(6R,14R,16R)-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]methoxy]propane-1,2-diol
CID 56947712
[(1S,2S,6R,14R,15R,16R)-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]-phenylmethanol
CID 90208386
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 159807893
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
2-[3-[[(6R,14R,16R)-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]methoxymethyl]anilino]acetic acid
CID 56949052
5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-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 91078957
(2S)-2-[(1S,2S,6R,14R,15S,16R)-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]-3,3-dimethylbutan-2-ol
CID 122533227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@H]4CN(C)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of 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?
The InChIKey is GTSCXWUMSXASLK-GIZSNZBNSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-34(19-22-7-5-4-6-8-22)21-25-18-31-13-14-33(25,37-3)30-32(31)15-16-35(20-23-9-10-23)27(31)17-24-11-12-26(36-2)29(38-30)28(24)32/h4-8,11-12,23,25,27,30H,9-10,13-21H2,1-3H3/t25-,27+,30+,31+,32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).