N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide

C28H35N5O5 — CID 125415997

IUPACN-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccncc4)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C28H35N5O5/c1-19(34)31-23-7-6-21-10-15-37-25-5-3-2-4-22(25)28(36)33-14-13-32(17-20-8-11-29-12-9-20)18-24(33)27(35)30-16-26(23)38-21/h2-5,8-9,11-12,21,23-24,26H,6-7,10,13-18H2,1H3,(H,30,35)(H,31,34)/t21-,23+,24-,26+/m0/s1
InChIKeyVYWMWBWPCZKPKO-GEMTWJNPSA-N
MW521.62 g/mol
LogP1.36
Rot. Bonds3

About N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide

N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide (PubChem CID 125415997) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
PubChem CID125415997
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC NameN-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccncc4)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C28H35N5O5/c1-19(34)31-23-7-6-21-10-15-37-25-5-3-2-4-22(25)28(36)33-14-13-32(17-20-8-11-29-12-9-20)18-24(33)27(35)30-16-26(23)38-21/h2-5,8-9,11-12,21,23-24,26H,6-7,10,13-18H2,1H3,(H,30,35)(H,31,34)/t21-,23+,24-,26+/m0/s1
InChIKeyVYWMWBWPCZKPKO-GEMTWJNPSA-N
XLogP1.36
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide?
The IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide (CID 125415997) is N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide is CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccncc4)C[C@H]3C(=O)NC[C@H]1O2.
What is the InChIKey of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide?
The InChIKey is VYWMWBWPCZKPKO-GEMTWJNPSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-19(34)31-23-7-6-21-10-15-37-25-5-3-2-4-22(25)28(36)33-14-13-32(17-20-8-11-29-12-9-20)18-24(33)27(35)30-16-26(23)38-21/h2-5,8-9,11-12,21,23-24,26H,6-7,10,13-18H2,1H3,(H,30,35)(H,31,34)/t21-,23+,24-,26+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide?
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide has a molecular weight of 521.62 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide is sourced from PubChem (CID 125415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).