(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

C31H33N5O3 — CID 10768377

IUPAC(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIInChI=1S/C31H33N5O3/c1-33-12-14-34(15-13-33)18-21-10-11-35-19-24(22-6-2-4-8-26(22)35)28-29(31(38)32-30(28)37)25-20-36(16-17-39-21)27-9-5-3-7-23(25)27/h2-9,19-21H,10-18H2,1H3,(H,32,37,38)/t21-/m0/s1
InChIKeyQKXPAKQCFJVAFI-NRFANRHFSA-N
MW523.64 g/mol
LogP3.20
Rot. Bonds2

About (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (PubChem CID 10768377) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
PubChem CID10768377
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIInChI=1S/C31H33N5O3/c1-33-12-14-34(15-13-33)18-21-10-11-35-19-24(22-6-2-4-8-26(22)35)28-29(31(38)32-30(28)37)25-20-36(16-17-39-21)27-9-5-3-7-23(25)27/h2-9,19-21H,10-18H2,1H3,(H,32,37,38)/t21-/m0/s1
InChIKeyQKXPAKQCFJVAFI-NRFANRHFSA-N
XLogP3.20
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The IUPAC name of (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (CID 10768377) is (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The canonical SMILES for (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1.
What is the InChIKey of (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The InChIKey is QKXPAKQCFJVAFI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-33-12-14-34(15-13-33)18-21-10-11-35-19-24(22-6-2-4-8-26(22)35)28-29(31(38)32-30(28)37)25-20-36(16-17-39-21)27-9-5-3-7-23(25)27/h2-9,19-21H,10-18H2,1H3,(H,32,37,38)/t21-/m0/s1.
What are the key properties of (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
(18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione has a molecular weight of 523.64 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-[(4-methylpiperazin-1-yl)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 10768377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).