12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one

C26H31N3O5 — CID 170276772

IUPAC12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
SMILESCC[C@](C)(O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc3c(cc2c1CC[C@H](C)N)OCO3
InChIInChI=1S/C26H31N3O5/c1-5-26(3,31)19-9-21-24-17(11-29(21)25(30)18(19)12-32-4)15(7-6-14(2)27)16-8-22-23(34-13-33-22)10-20(16)28-24/h8-10,14,31H,5-7,11-13,27H2,1-4H3/t14-,26-/m0/s1
InChIKeyCNPXZSNEFRLYNM-RXBISOJRSA-N
MW465.55 g/mol
LogP3.20
Rot. Bonds7

About 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one

12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one (PubChem CID 170276772) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one.

Molecular Properties

Compound Name12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
PubChem CID170276772
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one
SMILESCC[C@](C)(O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc3c(cc2c1CC[C@H](C)N)OCO3
InChIInChI=1S/C26H31N3O5/c1-5-26(3,31)19-9-21-24-17(11-29(21)25(30)18(19)12-32-4)15(7-6-14(2)27)16-8-22-23(34-13-33-22)10-20(16)28-24/h8-10,14,31H,5-7,11-13,27H2,1-4H3/t14-,26-/m0/s1
InChIKeyCNPXZSNEFRLYNM-RXBISOJRSA-N
XLogP3.20
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one 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

[2-[2-[6-(1-hydroxy-2-oxoethyl)-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-12-yl]ethyl-propan-2-ylamino]-2-oxoethyl] acetate
CID 167174934
[2-[6-(1-hydroxy-2-oxoethyl)-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-12-yl]ethyl-propan-2-ylamino]oxymethyl acetate
CID 167175071
2-amino-N-[(2S)-4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butan-2-yl]acetamide
CID 171408148
12-ethyl-8-(methoxymethyl)-7-(1-methoxy-2-methylbutan-2-yl)-11H-indolizino[1,2-b]quinolin-9-one
CID 155108656
2,6-diaminohexanal;2-hydroxy-2-[7-(methoxymethyl)-12-(methylaminomethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]acetaldehyde
CID 156720992
(19S)-10-[(3R)-3-aminobutyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276785
5-ethyl-5-hydroxy-14-[2-(propan-2-ylamino)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 15513746
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propanal
CID 170162046
2-[14-amino-12-butyl-7-(methoxymethyl)-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-6-yl]-2-hydroxyacetaldehyde
CID 153350109
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
2-amino-N-cyclopropyl-N-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propyl]acetamide
CID 171408331

Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The IUPAC name of 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one (CID 170276772) is 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one.
What is the SMILES notation for 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The canonical SMILES for 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one is CC[C@](C)(O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc3c(cc2c1CC[C@H](C)N)OCO3.
What is the InChIKey of 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
The InChIKey is CNPXZSNEFRLYNM-RXBISOJRSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-5-26(3,31)19-9-21-24-17(11-29(21)25(30)18(19)12-32-4)15(7-6-14(2)27)16-8-22-23(34-13-33-22)10-20(16)28-24/h8-10,14,31H,5-7,11-13,27H2,1-4H3/t14-,26-/m0/s1.
What are the key properties of 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one?
12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one has a molecular weight of 465.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-3-aminobutyl]-6-[(2S)-2-hydroxybutan-2-yl]-7-(methoxymethyl)-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-8-one is sourced from PubChem (CID 170276772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).