(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C29H39N7O5 — CID 157012308

IUPAC(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCC(C)Cc1cc(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCCNC(=O)[C@H]([C@@H](C)O)NC(=O)C2)n[nH]1
InChIInChI=1S/C29H39N7O5/c1-19(2)15-22-17-24(34-33-22)29(40)36-12-6-14-41-23-8-4-7-21(16-23)27-30-10-13-35(27)11-5-9-31-28(39)26(20(3)37)32-25(38)18-36/h4,7-8,10,13,16-17,19-20,26,37H,5-6,9,11-12,14-15,18H2,1-3H3,(H,31,39)(H,32,38)(H,33,34)/t20-,26+/m1/s1
InChIKeyKHXXYUOKHWTABB-IBVKSMDESA-N
MW565.68 g/mol
LogP1.77
Rot. Bonds4

About (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 157012308) has the molecular formula C29H39N7O5 and a molecular weight of 565.68 g/mol. Its IUPAC name is (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

Compound Name(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
PubChem CID157012308
Molecular FormulaC29H39N7O5
Molecular Weight565.68 g/mol
Exact Mass565.30
IUPAC Name(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
SMILESCC(C)Cc1cc(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCCNC(=O)[C@H]([C@@H](C)O)NC(=O)C2)n[nH]1
InChIInChI=1S/C29H39N7O5/c1-19(2)15-22-17-24(34-33-22)29(40)36-12-6-14-41-23-8-4-7-21(16-23)27-30-10-13-35(27)11-5-9-31-28(39)26(20(3)37)32-25(38)18-36/h4,7-8,10,13,16-17,19-20,26,37H,5-6,9,11-12,14-15,18H2,1-3H3,(H,31,39)(H,32,38)(H,33,34)/t20-,26+/m1/s1
InChIKeyKHXXYUOKHWTABB-IBVKSMDESA-N
XLogP1.77
TPSA154.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The IUPAC name of (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 157012308) is (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.
What is the SMILES notation for (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The canonical SMILES for (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is CC(C)Cc1cc(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCCNC(=O)[C@H]([C@@H](C)O)NC(=O)C2)n[nH]1.
What is the InChIKey of (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
The InChIKey is KHXXYUOKHWTABB-IBVKSMDESA-N. The full InChI is InChI=1S/C29H39N7O5/c1-19(2)15-22-17-24(34-33-22)29(40)36-12-6-14-41-23-8-4-7-21(16-23)27-30-10-13-35(27)11-5-9-31-28(39)26(20(3)37)32-25(38)18-36/h4,7-8,10,13,16-17,19-20,26,37H,5-6,9,11-12,14-15,18H2,1-3H3,(H,31,39)(H,32,38)(H,33,34)/t20-,26+/m1/s1.
What are the key properties of (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?
(12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 565.68 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(1R)-1-hydroxyethyl]-16-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 157012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).