19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C25H16BrN3O3 — CID 58936619

IUPAC19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H16BrN3O3/c26-11-5-8-16-15(9-11)18-20-21(25(32)28-24(20)31)19-14-3-1-2-4-17(14)29(23(19)22(18)27-16)12-6-7-13(30)10-12/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyYYMKAUOQMIUHMN-ZGTCLIOFSA-N
MW486.33 g/mol
LogP4.94
Rot. Bonds1

About 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936619) has the molecular formula C25H16BrN3O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936619
Molecular FormulaC25H16BrN3O3
Molecular Weight486.33 g/mol
Exact Mass485.04
IUPAC Name19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H16BrN3O3/c26-11-5-8-16-15(9-11)18-20-21(25(32)28-24(20)31)19-14-3-1-2-4-17(14)29(23(19)22(18)27-16)12-6-7-13(30)10-12/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1
InChIKeyYYMKAUOQMIUHMN-ZGTCLIOFSA-N
XLogP4.94
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936619) is 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1C=C[C@@H](O)C1.
What is the InChIKey of 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is YYMKAUOQMIUHMN-ZGTCLIOFSA-N. The full InChI is InChI=1S/C25H16BrN3O3/c26-11-5-8-16-15(9-11)18-20-21(25(32)28-24(20)31)19-14-3-1-2-4-17(14)29(23(19)22(18)27-16)12-6-7-13(30)10-12/h1-9,12-13,27,30H,10H2,(H,28,31,32)/t12?,13-/m1/s1.
What are the key properties of 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 486.33 g/mol, XLogP of 4.94, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-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-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).