(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione

C21H32N4O7 — CID 154813664

IUPAC(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
SMILESC#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)C(O)C2O
InChIInChI=1S/C21H32N4O7/c1-2-3-14-21(30)23-11-16-20(29)19(28)15(32-16)10-18(27)25(12-17(26)24-14)7-6-22-13-4-8-31-9-5-13/h1,13-16,19-20,22,28-29H,3-12H2,(H,23,30)(H,24,26)/t14-,15+,16-,19?,20?/m1/s1
InChIKeySOLJSRCLOMTCIJ-GRGWGWTOSA-N
MW452.51 g/mol
LogP-2.90
Rot. Bonds5

About (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione

(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione (PubChem CID 154813664) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione.

Molecular Properties

Compound Name(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
PubChem CID154813664
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
SMILESC#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)C(O)C2O
InChIInChI=1S/C21H32N4O7/c1-2-3-14-21(30)23-11-16-20(29)19(28)15(32-16)10-18(27)25(12-17(26)24-14)7-6-22-13-4-8-31-9-5-13/h1,13-16,19-20,22,28-29H,3-12H2,(H,23,30)(H,24,26)/t14-,15+,16-,19?,20?/m1/s1
InChIKeySOLJSRCLOMTCIJ-GRGWGWTOSA-N
XLogP-2.90
TPSA149.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione 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

(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813662
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
CID 11735115
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 146116335
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
N-but-3-ynyloxan-4-amine
CID 63655853
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
N-pent-4-ynyloxan-4-amine
CID 115656501
N-(2-pyrrolidin-1-ylethyl)oxan-4-amine
CID 43608501
1-[2-[(5-oxopyrrolidin-3-yl)amino]ethyl]imidazolidin-2-one
CID 106189480
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869150
4-(2-morpholin-4-ylethylamino)azepan-2-one
CID 63904459

Frequently Asked Questions

What is the IUPAC name of (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The IUPAC name of (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione (CID 154813664) is (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione.
What is the SMILES notation for (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The canonical SMILES for (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione is C#CC[C@H]1NC(=O)CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)C(O)C2O.
What is the InChIKey of (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The InChIKey is SOLJSRCLOMTCIJ-GRGWGWTOSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-2-3-14-21(30)23-11-16-20(29)19(28)15(32-16)10-18(27)25(12-17(26)24-14)7-6-22-13-4-8-31-9-5-13/h1,13-16,19-20,22,28-29H,3-12H2,(H,23,30)(H,24,26)/t14-,15+,16-,19?,20?/m1/s1.
What are the key properties of (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione has a molecular weight of 452.51 g/mol, XLogP of -2.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione is sourced from PubChem (CID 154813664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).