6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C25H16ClN3O3 — CID 58936699

IUPAC6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccc(Cl)cc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H16ClN3O3/c26-11-5-8-15-17(9-11)29(12-6-7-13(30)10-12)23-19(15)21-20(24(31)28-25(21)32)18-14-3-1-2-4-16(14)27-22(18)23/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyMWMGHWNJUKVWLA-ZGTCLIOFSA-N
MW441.87 g/mol
LogP4.83
Rot. Bonds1

About 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 58936699) has the molecular formula C25H16ClN3O3 and a molecular weight of 441.87 g/mol. Its IUPAC name is 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID58936699
Molecular FormulaC25H16ClN3O3
Molecular Weight441.87 g/mol
Exact Mass441.09
IUPAC Name6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccc(Cl)cc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H16ClN3O3/c26-11-5-8-15-17(9-11)29(12-6-7-13(30)10-12)23-19(15)21-20(24(31)28-25(21)32)18-14-3-1-2-4-16(14)27-22(18)23/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyMWMGHWNJUKVWLA-ZGTCLIOFSA-N
XLogP4.83
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Related Compounds

7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 58936669
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;3-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclopentyl]-6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 159891344
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-20-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
CID 58936616
3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 67561781
ethyl 3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate
CID 58936694
3-[(4R)-4-hydroxycyclopent-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 59048423
3-(4-hydroxycyclopent-2-en-1-yl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 22985455
6-chloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione;cyclopentane-1,2-diol
CID 142254288
3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 11351560
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 67561586
3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 142900298

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 58936699) is 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccc(Cl)cc2n1C1C=C[C@@H](O)C1.
What is the InChIKey of 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is MWMGHWNJUKVWLA-ZGTCLIOFSA-N. The full InChI is InChI=1S/C25H16ClN3O3/c26-11-5-8-15-17(9-11)29(12-6-7-13(30)10-12)23-19(15)21-20(24(31)28-25(21)32)18-14-3-1-2-4-16(14)27-22(18)23/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1.
What are the key properties of 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 441.87 g/mol, XLogP of 4.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58936699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).