(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide

C27H31N7O3 — CID 164538463

About (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide

(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide (PubChem CID 164538463) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide.

Molecular Properties

• Compound Name: (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
• PubChem CID: 164538463
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
• SMILES: CN(C)CCCNC(=O)c1ccc2c(c1)/C=C/c1n[nH]c3cnc(cc13)-c1cnn(C)c1COCCO2
• InChI: InChI=1S/C27H31N7O3/c1-33(2)10-4-9-28-27(35)19-6-8-26-18(13-19)5-7-22-20-14-23(29-16-24(20)32-31-22)21-15-30-34(3)25(21)17-36-11-12-37-26/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,28,35)(H,31,32)/b7-5+
• InChIKey: LAJQNEQQPQZZBM-FNORWQNLSA-N
• XLogP: 3.12
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide?

The IUPAC name of (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide (CID 164538463) is (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide.

What is the SMILES notation for (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide?

The canonical SMILES for (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)/C=C/c1n[nH]c3cnc(cc13)-c1cnn(C)c1COCCO2.

What is the InChIKey of (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide?

The InChIKey is LAJQNEQQPQZZBM-FNORWQNLSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-33(2)10-4-9-28-27(35)19-6-8-26-18(13-19)5-7-22-20-14-23(29-16-24(20)32-31-22)21-15-30-34(3)25(21)17-36-11-12-37-26/h5-8,13-16H,4,9-12,17H2,1-3H3,(H,28,35)(H,31,32)/b7-5+.

What are the key properties of (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide?

(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide is sourced from PubChem (CID 164538463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).