N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide

C48H52N12O5 — CID 123550471

About N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide (PubChem CID 123550471) has the molecular formula C48H52N12O5 and a molecular weight of 877.02 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide
• PubChem CID: 123550471
• Molecular Formula: C48H52N12O5
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.42
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(C)CC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)N(C=CC(=O)Nc1cc(-c2cc4c(cn2)CCc2c-4[nH]c4c2C(=O)NCC4)ccc1OCCN(C)C)CC3
• InChI: InChI=1S/C48H52N12O5/c1-5-39(61)53-36-24-59(4)25-37(36)56-48-51-23-28-7-10-30-42-33(55-45(30)43(28)57-48)13-16-60(47(42)64)17-14-40(62)52-35-20-26(8-11-38(35)65-19-18-58(2)3)34-21-31-27(22-50-34)6-9-29-41-32(54-44(29)31)12-15-49-46(41)63/h5,8,11,14,17,20-23,36-37,54-55H,1,6-7,9-10,12-13,15-16,18-19,24-25H2,2-4H3,(H,49,63)(H,52,62)(H,53,61)(H,51,56,57)
• InChIKey: MLRDMQSHJSJDBX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 205.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide (CID 123550471) is N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide is C=CC(=O)NC1CN(C)CC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)N(C=CC(=O)Nc1cc(-c2cc4c(cn2)CCc2c-4[nH]c4c2C(=O)NCC4)ccc1OCCN(C)C)CC3.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide?

The InChIKey is MLRDMQSHJSJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O5/c1-5-39(61)53-36-24-59(4)25-37(36)56-48-51-23-28-7-10-30-42-33(55-45(30)43(28)57-48)13-16-60(47(42)64)17-14-40(62)52-35-20-26(8-11-38(35)65-19-18-58(2)3)34-21-31-27(22-50-34)6-9-29-41-32(54-44(29)31)12-15-49-46(41)63/h5,8,11,14,17,20-23,36-37,54-55H,1,6-7,9-10,12-13,15-16,18-19,24-25H2,2-4H3,(H,49,63)(H,52,62)(H,53,61)(H,51,56,57).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide has a molecular weight of 877.02 g/mol, XLogP of 3.50, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]-3-[4-[[1-methyl-4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]-12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-13-yl]prop-2-enamide is sourced from PubChem (CID 123550471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).